CID 156073

Leiocarposide

Structural Information

Molecular Formula
C27H34O16
SMILES
COC1=C(C=CC(=C1C(=O)OCC2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C27H34O16/c1-38-24-14(41-27-23(36)21(34)19(32)16(9-29)43-27)7-6-12(30)17(24)25(37)39-10-11-4-2-3-5-13(11)40-26-22(35)20(33)18(31)15(8-28)42-26/h2-7,15-16,18-23,26-36H,8-10H2,1H3/t15-,16-,18-,19-,20+,21+,22-,23-,26-,27-/m1/s1
InChIKey
WQQJTVODGXZMHF-WRXRYXBBSA-N
Compound name
[2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 6-hydroxy-2-methoxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

7
References

13
Patents

614.1847 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 615.19198 236.4
[M+Na]+ 637.17392 239.4
[M-H]- 613.17742 232.2
[M+NH4]+ 632.21852 237.2
[M+K]+ 653.14786 234.3
[M+H-H2O]+ 597.18196 225.7
[M+HCOO]- 659.18290 239.1
[M+CH3COO]- 673.19855 255.0
[M+Na-2H]- 635.15937 259.2
[M]+ 614.18415 242.8
[M]- 614.18525 242.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe